3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid

C15H20N2O7 — CID 119249633

IUPAC3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCCOc1cc(C(=O)NCC(C)(C)C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H20N2O7/c1-5-24-12-6-9(10(17(21)22)7-11(12)23-4)13(18)16-8-15(2,3)14(19)20/h6-7H,5,8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyOCMIKWRDAFJUKP-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.84
Rot. Bonds8

About 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid

3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 119249633) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID119249633
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCCOc1cc(C(=O)NCC(C)(C)C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H20N2O7/c1-5-24-12-6-9(10(17(21)22)7-11(12)23-4)13(18)16-8-15(2,3)14(19)20/h6-7H,5,8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyOCMIKWRDAFJUKP-UHFFFAOYSA-N
XLogP1.84
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249801
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927631
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (CID 119249633) is 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is CCOc1cc(C(=O)NCC(C)(C)C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is OCMIKWRDAFJUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-5-24-12-6-9(10(17(21)22)7-11(12)23-4)13(18)16-8-15(2,3)14(19)20/h6-7H,5,8H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 340.33 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).